[(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

C33H40F3N2O5+ — CID 57121476

About [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate

[(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (PubChem CID 57121476) has the molecular formula C33H40F3N2O5+ and a molecular weight of 601.69 g/mol. Its IUPAC name is [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• PubChem CID: 57121476
• Molecular Formula: C33H40F3N2O5+
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.29
• IUPAC Name: [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate
• SMILES: CC(=O)OC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC(C)C)CC[C@]314
• InChI: InChI=1S/C33H39F3N2O5/c1-19(2)18-38(4)16-15-31-23-11-8-12-25(31)42-29-26(31)22(17-24(23)38)13-14-32(29,43-20(3)39)37-30(41)27(33(34,35)36)28(40)21-9-6-5-7-10-21/h5-7,9-10,13-14,19,23-25,29H,8,11-12,15-18H2,1-4H3,(H-,37,40,41)/p+1/t23-,24+,25-,29?,31+,32?,38?/m0/s1
• InChIKey: MZTQKVDVLFFHFL-HOZZGYLBSA-O
• XLogP: 5.59
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?

The IUPAC name of [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate (CID 57121476) is [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is CC(=O)OC1(NC(=O)C(=C(O)c2ccccc2)C(F)(F)F)C=CC2=C3C1O[C@H]1CCC[C@H]4[C@@H](C2)[N+](C)(CC(C)C)CC[C@]314.

What is the InChIKey of [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?

The InChIKey is MZTQKVDVLFFHFL-HOZZGYLBSA-O. The full InChI is InChI=1S/C33H39F3N2O5/c1-19(2)18-38(4)16-15-31-23-11-8-12-25(31)42-29-26(31)22(17-24(23)38)13-14-32(29,43-20(3)39)37-30(41)27(33(34,35)36)28(40)21-9-6-5-7-10-21/h5-7,9-10,13-14,19,23-25,29H,8,11-12,15-18H2,1-4H3,(H-,37,40,41)/p+1/t23-,24+,25-,29?,31+,32?,38?/m0/s1.

What are the key properties of [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate?

[(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate has a molecular weight of 601.69 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aS,12bS)-9-[[3-hydroxy-3-phenyl-2-(trifluoromethyl)prop-2-enoyl]amino]-3-methyl-3-(2-methylpropyl)-1,2,4,4a,5,6,7,7a,8a,13-decahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] acetate is sourced from PubChem (CID 57121476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).